1255
  Mrv0541 02231215212D          

 19 19  0  0  0  0            999 V2000
   -0.8608   -0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671    0.2319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2811    0.6453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    0.6470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4250    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    0.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -0.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    1.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829    0.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  1  0  0  0
 10 17  2  0  0  0  0
 11 18  1  1  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01255

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/t12-,14-/m0/s1

> <INCHI_KEY>
VOBHXZCDAVEXEY-JSGCOSHPSA-N

> <FORMULA>
C15H25N3O

> <MOLECULAR_WEIGHT>
263.3785

> <EXACT_MASS>
263.199762437

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9637247746838584

> <JCHEM_AVERAGE_POLARIZABILITY>
31.280962628894486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.135830796

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.885676132636705

> <JCHEM_PKA_STRONGEST_BASIC>
10.21284535333755

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
78.3148

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01255

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lisdexamfetamine

> <SYNONYMS>
Lisdexamfetamine

> <PRODUCTS>
Lisdexamfetamine Dimesylate; Lisdexamfetamine dimesylate; Vyvanse

> <SALTS>
Lisdexamfetamine dimesylate

$$$$